
 CHEMBL538235

 41 42  0  0  0  0  0  0  0  0999 V2000
    2.1820   -0.1901    2.7232 C   0  0  0  0  0
    2.9720   -0.0403    1.4290 C   0  0  0  0  0
    3.4997    1.3954    1.2651 C   0  0  0  0  0
    4.4099    1.6116    0.1172 N   0  0  0  0  0
    3.8062    1.1607   -1.1585 C   0  0  0  0  0
    4.6925    1.3034   -2.4050 C   0  0  0  0  0
    3.9349    0.4975   -3.8071 Cl  0  0  0  0  0
    4.9562    2.9980    0.0599 C   0  0  0  0  0
    5.8177    3.3355    1.2921 C   0  0  0  0  0
    6.5838    4.6376    1.0569 C   0  0  0  0  0
    5.6813    5.7706    0.6406 C   0  0  0  0  0
    6.1099    7.0955    0.8395 C   0  0  0  0  0
    5.2868    8.1498    0.4615 C   0  0  0  0  0
    4.0530    7.9015   -0.1266 C   0  0  0  0  0
    3.6237    6.6017   -0.3520 C   0  0  0  0  0
    4.4388    5.5218    0.0234 C   0  0  0  0  0
    3.9105    4.1176   -0.1725 C   0  0  0  0  0
    3.2423    8.9420   -0.4815 O   0  0  0  0  0
    5.6475    9.4554    0.6568 O   0  0  0  0  0
    1.7724   -1.2018    2.8009 H   0  0  0  0  0
    1.3476    0.5173    2.7565 H   0  0  0  0  0
    2.8190   -0.0127    3.5943 H   0  0  0  0  0
    2.3044   -0.3011    0.5999 H   0  0  0  0  0
    3.8045   -0.7527    1.4274 H   0  0  0  0  0
    4.0316    1.6364    2.1925 H   0  0  0  0  0
    2.6338    2.0625    1.2052 H   0  0  0  0  0
    2.8510    1.6730   -1.3288 H   0  0  0  0  0
    3.5865    0.0907   -1.0717 H   0  0  0  0  0
    5.6719    0.8406   -2.2501 H   0  0  0  0  0
    4.8327    2.3497   -2.6874 H   0  0  0  0  0
    5.6631    3.0304   -0.7798 H   0  0  0  0  0
    6.5356    2.5305    1.4917 H   0  0  0  0  0
    5.1936    3.4501    2.1863 H   0  0  0  0  0
    7.3376    4.4897    0.2732 H   0  0  0  0  0
    7.1153    4.9010    1.9796 H   0  0  0  0  0
    7.0753    7.2846    1.2983 H   0  0  0  0  0
    2.6505    6.4349   -0.8055 H   0  0  0  0  0
    3.0708    4.0088    0.5218 H   0  0  0  0  0
    3.5111    4.0294   -1.1900 H   0  0  0  0  0
    3.7434    9.7399   -0.2178 H   0  0  0  0  0
    6.5206    9.4656    1.0837 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  6 30  1  0  0  0
  8  9  1  0  0  0
  8 17  1  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 14  2  0  0  0
 13 19  1  0  0  0
 14 15  1  0  0  0
 14 18  1  0  0  0
 15 16  2  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 17 38  1  0  0  0
 17 39  1  0  0  0
 18 40  1  0  0  0
 19 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL538235

>  <PubChem CID>
13897490

>  <Formula>
C15H22ClNO2

>  <Molecular Weight>
283.796000

>  <IUPAC Name>
6-[2-chloroethyl(propyl)amino]-5,6,7,8-tetrahydronaphthalene-2,3-diol

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCN(CCCl)C1CCC2=CC(=C(C=C2C1)O)O

>  <Isomeric SMILES>
CCCN(CCCl)C1CCC2=CC(=C(C=C2C1)O)O

>  <InChI Std. ID>
InChI=1S/C15H22ClNO2/c1-2-6-17(7-5-16)13-4-3-11-9-14(18)15(19)10-12(11)8-13/h9-10,13,18-19H,2-8H2,1H3

>  <InChI Key>
AHGZCCQSSLOYRT-UHFFFAOYSA-N

